methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate

C20H33NO4S — CID 531450

IUPACmethyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(=O)CCC1CCCC1)NC(=O)CCC1CCCC1
InChIInChI=1S/C20H33NO4S/c1-25-20(24)17(21-18(22)12-10-15-6-2-3-7-15)14-26-19(23)13-11-16-8-4-5-9-16/h15-17H,2-14H2,1H3,(H,21,22)
InChIKeyNEJJDJWZYHXFKY-UHFFFAOYSA-N
MW383.55 g/mol
LogP3.84
Rot. Bonds10

About methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate

methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate (PubChem CID 531450) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate
PubChem CID531450
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Namemethyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(=O)CCC1CCCC1)NC(=O)CCC1CCCC1
InChIInChI=1S/C20H33NO4S/c1-25-20(24)17(21-18(22)12-10-15-6-2-3-7-15)14-26-19(23)13-11-16-8-4-5-9-16/h15-17H,2-14H2,1H3,(H,21,22)
InChIKeyNEJJDJWZYHXFKY-UHFFFAOYSA-N
XLogP3.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-cyclopentylpropanoylamino)-4-methylpentanoate
CID 531445
methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
CID 531529
(2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate
CID 158453701
2-(3-cyclohexylpropanoylamino)-5-methoxypentanoic acid
CID 81076333
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
2-(3-cyclohexylpropanoylamino)propanediamide
CID 47149965
3-cyclohexyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418810
(2S)-2-(3-cyclobutylpropanoylamino)hexanoic acid
CID 120615360
(2R)-2-(3-cyclohexylpropanoylamino)hexanedioic acid
CID 107831353
methyl 5-cyclohexyl-2-methyl-3-oxopentanoate
CID 139977687
(3S)-3-(3-cyclopentylpropanoylamino)butanoic acid
CID 93262756
2-(3-cyclohexylpropanoylamino)pentanedioic acid
CID 60708364

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate?
The IUPAC name of methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate (CID 531450) is methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate is COC(=O)C(CSC(=O)CCC1CCCC1)NC(=O)CCC1CCCC1.
What is the InChIKey of methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate?
The InChIKey is NEJJDJWZYHXFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-25-20(24)17(21-18(22)12-10-15-6-2-3-7-15)14-26-19(23)13-11-16-8-4-5-9-16/h15-17H,2-14H2,1H3,(H,21,22).
What are the key properties of methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate?
methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate has a molecular weight of 383.55 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate is sourced from PubChem (CID 531450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).